| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4174185
Max Phase: Preclinical
Molecular Formula: C16H15N5O4
Molecular Weight: 341.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)nc(COC(=O)c2occc2COc2ccccc2)n1
Standard InChI: InChI=1S/C16H15N5O4/c17-15-19-12(20-16(18)21-15)9-25-14(22)13-10(6-7-23-13)8-24-11-4-2-1-3-5-11/h1-7H,8-9H2,(H4,17,18,19,20,21)
Standard InChI Key: UBASVDIWXQVTIC-UHFFFAOYSA-N
Associated Targets(non-human)
rRNA adenine N-6-methyltransferase 103 Activities
Escherichia coli 133304 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 341.33 | Molecular Weight (Monoisotopic): 341.1124 | AlogP: 1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.33 | CX LogP: 2.33 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.04 |
References
| 1. Foik IP, Tuszynska I, Feder M, Purta E, Stefaniak F, Bujnicki JM.. (2018) Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics., 146 [PMID:29396363] [10.1016/j.ejmech.2017.11.032] |
Source
Source(1):